Chromium in the structure of M. Tuberculosis Dutpase Complexed With Chromium and Dutp (pdb 1sm8)

The binding sites of Chromium atom in the structure of M. Tuberculosis Dutpase Complexed With Chromium and Dutp (pdb code 1sm8). This binding sites where shown with 5.0 Angstroms radius around Chromium atom. The 1sm8 structure was solved by M.R.SAWAYA, S.CHAN, B.SEGELKE, T.LEKIN, H.KRUPKA, U.S.CHO, M.-Y.KIM, M.SO, C.-Y.KIM, C.M.NARANJO, Y.C.ROGERS, M.S.PARK, G.S.WALDO, I.PASHKOV, D.CASCIO, T.O.YEATES, J.L.PERRY, T.C.TERWILLIGER, D.EISENBERG, TB STRUCTURAL GENOMICSCONSORTIUM (TBSGC), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 27.0-2.9 Space group P212121 a (A) 57.934 b (A) 77.714 c (A) 91.619 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 23.5 Rfree (%) 28.2 Chromium Binding Sites: Chromium binding site 1 out of 3 in 1sm8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Chromium in the PDB 1sm8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chromium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ala20, A: Asp24, A: Asp28, A: Gln113, B: Asp83, B: Dut2170, conact list: Atom Atom Distance (A) Cr CB A:Ala20 4.79 Cr OD2 A:Asp24 4.01 Cr OD2 A:Asp28 4.69 Cr OD1 A:Asp28 4.99 Cr OE1 A:Gln113 4.93 Cr OD2 B:Asp83 4.39 Cr PG B:Dut2170 3.36 Cr O3B B:Dut2170 4.03 Cr O2G B:Dut2170 1.92 Cr PA B:Dut2170 4.18 Cr O3G B:Dut2170 4.39 Cr O1B B:Dut2170 3.66 Cr PB B:Dut2170 4.35 Cr C5' B:Dut2170 4.67 Cr O3A B:Dut2170 4.75 Cr O1G B:Dut2170 3.99 Cr O1A B:Dut2170 2.79 interactive model: Chromium binding site 2 out of 3 in 1sm8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Chromium in the PDB 1sm8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chromium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Asp24, B: Asp28, B: Gln113, C: Asp83, C: Dut3170, conact list: Atom Atom Distance (A) Cr OD2 B:Asp24 4.55 Cr OD2 B:Asp28 4.05 Cr OD1 B:Asp28 4.18 Cr CG B:Asp28 4.55 Cr NE2 B:Gln113 5.00 Cr OE1 B:Gln113 4.45 Cr CD B:Gln113 4.96 Cr OD2 C:Asp83 4.67 Cr PG C:Dut3170 3.07 Cr O3B C:Dut3170 3.55 Cr O2G C:Dut3170 4.03 Cr PA C:Dut3170 3.71 Cr O3G C:Dut3170 2.05 Cr O1B C:Dut3170 3.25 Cr PB C:Dut3170 3.83 Cr O5' C:Dut3170 4.15 Cr O3A C:Dut3170 4.17 Cr O1G C:Dut3170 4.13 Cr O1A C:Dut3170 2.79 interactive model: Chromium binding site 3 out of 3 in 1sm8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Chromium in the PDB 1sm8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chromium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Asp83, C: Ala20, C: Asp24, C: Asp28, C: Gln113, C: Dut1170, conact list: Atom Atom Distance (A) Cr OD2 A:Asp83 4.43 Cr CB C:Ala20 4.44 Cr OD2 C:Asp24 4.33 Cr CG C:Asp24 4.79 Cr OD2 C:Asp28 4.14 Cr OD1 C:Asp28 4.00 Cr CG C:Asp28 4.51 Cr OE1 C:Gln113 4.62 Cr PG C:Dut1170 3.37 Cr O3B C:Dut1170 4.19 Cr O2G C:Dut1170 1.94 Cr PA C:Dut1170 4.67 Cr O3G C:Dut1170 4.33 Cr O1B C:Dut1170 4.04 Cr PB C:Dut1170 4.67 Cr O1G C:Dut1170 3.84 Cr O1A C:Dut1170 3.31 interactive model: